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PUBCHEM-ZINC00558603

 MMsINC code: MMs02702713
Type: Neutral
Formula: C18H18N2O3
SMILES:   o1c2c(nc1-c1cc(NC(=O)CCC)ccc1)cc(OC)cc2
InChI:   InChI=1/C18H18N2O3/c1-3-5-17(21)19-13-7-4-6-12(10-13)18-20-15-11-14(22-2)8-9-16(15)23-18/h4,6-11H,3,5H2,1-2H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -5.67737  SlogP: 4.242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113646  Sterimol/B1: 2.47231  Sterimol/B2: 2.86744  Sterimol/B3: 2.90152
  Sterimol/B4: 9.53383  Sterimol/L: 18.5898 
 
 Surface and Volume Properties
  Accessible surface: 591.218  Positive charged surface: 403.803  Negative charged surface: 187.415  Volume: 300.25
  Hydrophobic surface: 475.472  Hydrophilic surface: 115.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.